CID 20111767

1,2,3-propanetriol, diacetate propanoate

Structural Information

Molecular Formula

C₁₀H₁₆O₆

SMILES

CCC(=O)OCC(COC(=O)C)OC(=O)C

InChI

InChI=1S/C10H16O6/c1-4-10(13)15-6-9(16-8(3)12)5-14-7(2)11/h9H,4-6H2,1-3H3

InChIKey

LVONJPHZHFUJEU-UHFFFAOYSA-N

Compound name

2,3-diacetyloxypropyl propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 32
Patents: 232.09468 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	233.101956	150.0
[M+Na]+	255.083898	155.6
[M-H]-	231.087404	149.9
[M+NH4]+	250.128503	167.7
[M+K]+	271.057838	157.4
[M+H-H2O]+	215.091940	144.5
[M+HCOO]-	277.092881	170.7
[M+CH3COO]-	291.108531	190.0
[M+Na-2H]-	253.069346	150.4
[M]+	232.09413142	156.7
[M]-	232.09522858	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe